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Tm(O3F)2

Alexandria ALEX

Alex-ID: agm005774645 · Space group: P-1 (#2)

Basic Information

Formula
Tm(O3F)2
Alex-ID
agm005774645
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.30
ų
Cell a
3.4741
Å
Cell b
6.7207
Å
Cell c
8.0916
Å
α angle
124.39
°
β angle
108.31
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(O3F)2
Tm
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.8169
eV/atom
Corrected total energy
-53.4139
eV
Raw total energy
-49.2002
eV

Electronic Structure

Indirect band gap
0.3336
eV
Direct band gap
0.4740
eV
DOS at Fermi level
0.0772
Total magnetisation
1.0019
μB

Additional Information

Prototype ID

AB2C6_3096_spg2

Decomposition

TmO2F3 TmO5 O2

Computed at

2023-07-12 21:45:57.291645

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774645).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005774645
data_agm005774645
_cell_length_a     3.47415
_cell_length_b     6.72069
_cell_length_c     8.09164
_cell_angle_alpha  124.39133
_cell_angle_beta   108.31274
_cell_angle_gamma  75.27724
_cell_volume       147.29790
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77686 0.57058 0.30517 1.00000
  O2 O 0.22314 0.42942 0.69483 1.00000
  O3 O 0.93028 0.62380 0.71352 1.00000
  O4 O 0.13665 0.22903 0.53055 1.00000
  O5 O 0.86335 0.77097 0.46945 1.00000
  O6 O 0.06972 0.37620 0.28648 1.00000
  F1 F 0.62429 0.89448 0.10390 1.00000
  F2 F 0.37571 0.10552 0.89610 1.00000
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